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APOLLO-ZINC01667607

 MMsINC code: MMs00049710
Type: Neutral
Formula: C8H18O
SMILES:   OCC(CC(C)C)(C)C
InChI:   InChI=1/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -1.86618  SlogP: 2.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323165  Sterimol/B1: 2.40793  Sterimol/B2: 2.85941  Sterimol/B3: 4.04055
  Sterimol/B4: 4.81373  Sterimol/L: 9.37186 
 
 Surface and Volume Properties
  Accessible surface: 339.73  Positive charged surface: 254.55  Negative charged surface: 85.1801  Volume: 157.125
  Hydrophobic surface: 224.629  Hydrophilic surface: 115.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.